掺杂聚苯胺能带结构和导电机理的研究

Studies on the Electronic Energy Band Structure and Conducting Mechanism for Doped Polyaniline

用EHMO-CO方法对质子掺杂聚苯胺进行了模型化理论计算,得到与吸收光谱实验数据一致的能带结构,研究表明,掺杂苯胺中的载流子是极化子,能满意地解释掺杂聚苯胺的导电机制。

In this paper, series of models of the proton-doped polyaniline were calculated by using EHMO-CO method. The theoretically calculated energy band structure is in very good agreement with the experimental results on spectrum and is more satisfactory for explaining the conductive mechanism of the doped polyaniline. The theoretical study shows that the charged carriers are polarons in the doped polyaniline.